2-[[(4-phenyloxane-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C17H18N2O4S — CID 119245095

IUPAC2-[[(4-phenyloxane-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)C2(c3ccccc3)CCOCC2)n1
InChIInChI=1S/C17H18N2O4S/c20-15(21)13-11-24-14(19-13)10-18-16(22)17(6-8-23-9-7-17)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,18,22)(H,20,21)
InChIKeyWGAICTICVCVGMW-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.21
Rot. Bonds5

About 2-[[(4-phenyloxane-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(4-phenyloxane-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119245095) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[[(4-phenyloxane-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-phenyloxane-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119245095
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name2-[[(4-phenyloxane-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)C2(c3ccccc3)CCOCC2)n1
InChIInChI=1S/C17H18N2O4S/c20-15(21)13-11-24-14(19-13)10-18-16(22)17(6-8-23-9-7-17)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,18,22)(H,20,21)
InChIKeyWGAICTICVCVGMW-UHFFFAOYSA-N
XLogP2.21
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 115439687
N-[(4-morpholin-4-ylphenyl)methyl]-4-phenyloxane-4-carboxamide
CID 56922873
2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527099
4-phenyl-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]oxane-4-carboxamide
CID 91625766
2-[[(4-methylpiperidine-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381291
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-phenyloxane-4-carboxamide
CID 47085199
2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379791
4-phenyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]oxane-4-carboxamide
CID 122275716
N-[2-(furan-2-yl)-2-thiophen-2-ylethyl]-4-phenyloxane-4-carboxamide
CID 126850412
2-[[3-(oxan-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 127597082
1-phenyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 2517264
2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381121

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-phenyloxane-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(4-phenyloxane-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119245095) is 2-[[(4-phenyloxane-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(4-phenyloxane-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(4-phenyloxane-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CNC(=O)C2(c3ccccc3)CCOCC2)n1.
What is the InChIKey of 2-[[(4-phenyloxane-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WGAICTICVCVGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c20-15(21)13-11-24-14(19-13)10-18-16(22)17(6-8-23-9-7-17)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,18,22)(H,20,21).
What are the key properties of 2-[[(4-phenyloxane-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(4-phenyloxane-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-phenyloxane-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119245095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).